Materials Data on MgZn by Materials Project

Dataset · Thu Sep 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1759750· OSTI ID:1759750

MgZn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four Zn atoms to form MgMg8Zn4 cuboctahedra that share corners with six equivalent MgMg8Zn4 cuboctahedra, corners with twelve ZnMg6Zn6 cuboctahedra, edges with six ZnMg6Zn6 cuboctahedra, faces with four equivalent MgMg8Zn4 cuboctahedra, and faces with four ZnMg6Zn6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.05 Å. All Mg–Zn bond lengths are 3.04 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and six Zn atoms. There are two shorter (2.81 Å) and four longer (2.94 Å) Mg–Zn bond lengths. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Mg and four Zn atoms. There are two shorter (2.83 Å) and two longer (2.88 Å) Mg–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to six Mg and six Zn atoms to form distorted ZnMg6Zn6 cuboctahedra that share corners with six equivalent MgMg8Zn4 cuboctahedra, corners with twelve ZnMg6Zn6 cuboctahedra, edges with three equivalent MgMg8Zn4 cuboctahedra, edges with three equivalent ZnMg4Zn8 cuboctahedra, faces with two equivalent MgMg8Zn4 cuboctahedra, and faces with six ZnMg6Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.81–3.05 Å. In the second Zn site, Zn is bonded to four Mg and eight Zn atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with six equivalent MgMg8Zn4 cuboctahedra, corners with twelve ZnMg6Zn6 cuboctahedra, edges with three equivalent MgMg8Zn4 cuboctahedra, edges with three equivalent ZnMg6Zn6 cuboctahedra, faces with two equivalent MgMg8Zn4 cuboctahedra, and faces with six ZnMg6Zn6 cuboctahedra. There are four shorter (2.94 Å) and two longer (3.05 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 12-coordinate geometry to four Mg and six Zn atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1759750
• Report Number(s): mp-1094488
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Zn
MgZn
crystal structure